sodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate

C4H9N2NaO4S — CID 58965250

IUPACsodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate
SMILESNC(=O)CNCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10N2O4S.Na/c5-4(7)3-6-1-2-11(8,9)10;/h6H,1-3H2,(H2,5,7)(H,8,9,10);/q;+1/p-1
InChIKeyGSVNBWHKBUHOIQ-UHFFFAOYSA-M
MW204.18 g/mol
LogP-5.39
Rot. Bonds5

About sodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate

sodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate (PubChem CID 58965250) has the molecular formula C4H9N2NaO4S and a molecular weight of 204.18 g/mol. Its IUPAC name is sodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate
PubChem CID58965250
Molecular FormulaC4H9N2NaO4S
Molecular Weight204.18 g/mol
Exact Mass204.02
IUPAC Namesodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate
SMILESNC(=O)CNCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10N2O4S.Na/c5-4(7)3-6-1-2-11(8,9)10;/h6H,1-3H2,(H2,5,7)(H,8,9,10);/q;+1/p-1
InChIKeyGSVNBWHKBUHOIQ-UHFFFAOYSA-M
XLogP-5.39
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-5.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate (CID 58965250) is sodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate is NC(=O)CNCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate?
The InChIKey is GSVNBWHKBUHOIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10N2O4S.Na/c5-4(7)3-6-1-2-11(8,9)10;/h6H,1-3H2,(H2,5,7)(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate?
sodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate has a molecular weight of 204.18 g/mol, XLogP of -5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2-amino-2-oxoethyl)amino]ethanesulfonate is sourced from PubChem (CID 58965250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).